/GSH GSH-H_tc_025_OptFreq

Title:	/GSH GSH-H_tc_025_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302816
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_025_OptFreq
N	-2.504792	1.685162	1.966482
H	-3.230243	1.392529	2.609801
C	-2.130847	3.078668	2.039961
H	-1.092444	3.218295	2.354083
C	-3.015825	3.755830	3.070340
O	-3.856651	3.189110	3.711198
C	-1.924309	0.720871	1.230272
C	-0.868322	1.150078	0.193763
O	-2.228471	-0.457123	1.302959
N	-0.029867	-0.015553	-0.016374
H	-0.237983	1.959624	0.559898
C	-1.623283	1.590300	-1.066578
H	-0.519468	-0.891762	0.118008
H	-2.193635	0.746806	-1.459139
H	-2.340758	2.366695	-0.802880
O	-2.727469	5.056785	3.163941
H	-3.309945	5.448311	3.829387
H	-2.265333	3.605406	1.091356
S	-0.606405	2.185594	-2.440552
H	0.253748	2.924831	-1.730339
C	1.298938	0.013985	-0.001224
O	1.943678	1.078056	0.019658
C	2.039551	-1.308376	0.020915
H	2.650562	-1.274106	0.926915
H	1.350317	-2.143263	0.143870
C	2.935009	-1.594188	-1.205989
H	2.352078	-2.104540	-1.971127
H	3.716649	-2.292541	-0.899328
C	3.585449	-0.405553	-1.910039
H	4.322562	-0.772961	-2.627342
N	4.283274	0.521433	-0.962345
H	3.506581	0.865896	-0.315931
H	5.045548	0.077102	-0.457969
C	2.625754	0.515567	-2.674414
O	2.910136	1.665832	-2.882743
O	1.513358	-0.096757	-3.032821
H	0.843298	0.580311	-3.266479
H	4.622991	1.331301	-1.485611

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.444677
N1	C7	1.344925
N1	H2	1.012804
C3	C5	1.517701
C3	H4	1.093823
C3	H18	1.093339
C5	O16	1.335812
C5	O6	1.199524
C7	C8	1.540675
C7	O9	1.218798
C8	C12	1.533695
C8	N10	1.451158
C8	H11	1.089379
N10	C21	1.329220
N10	H13	1.012675
C12	S19	1.810033
C12	H14	1.091278
C12	H15	1.089539
O16	H17	0.967155
S19	H20	1.338184
C21	C23	1.515796
C21	O22	1.244336
C23	C26	1.545583
C23	H24	1.093318
C23	H25	1.089586
C26	C29	1.526962
C26	H28	1.092108
C26	H27	1.088900
C29	C34	1.534192
C29	N31	1.498128
C29	H30	1.092176
N31	H32	1.067594
N31	H38	1.022302
N31	H33	1.016310
C34	O36	1.319402
C34	O35	1.203073
O36	H37	0.980815

Total SCF energy

	Value	Units
Total Energy	-1406.24239096	Eh
Nuclear Repulsion	1842.64453066	Eh
Electronic Energy	-3248.88692162	Eh
One Electron Energy	-5569.34454288	Eh
Two Electron Energy	2320.45762125	Eh
Potential Energy	-2806.88719869	Eh
Kinetic Energy	1400.64480773	Eh
Virial Ratio	2.00399643
Dispersion correction	-0.080717793	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.82885	-7.55305	4.27581
y	-6.31957	5.44174	-0.87782
z	-1.14127	0.75868	-0.38259
μ [Debye]			11.13745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24239096	Eh
Final Single Point Energy	-1406.32885233
Nuclear Repulsion	1842.64453066	Eh
Zero point vibrational energy	0.31036968	Eh
Dispersion correction	-0.080717793	Eh


Total enthalpy	-1405.99479514	Eh
Final Gibbs free energy	-1406.06032637	Eh

Report data

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